7-(2-methoxyethyl)-2-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 849678
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(nc(c2c(n1)CCC2)NC)N1CC2(C(=O)N(CCC2)CCOC)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)c1nc(NC)c2c(n1)CCC2
• InChI: InChI=1S/C19H29N5O2/c1-20-16-14-5-3-6-15(14)21-18(22-16)24-10-8-19(13-24)7-4-9-23(17(19)25)11-12-26-2/h3-13H2,1-2H3,(H,20,21,22)
• InChIKey: MMCMLIXFVKASOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxyethyl)-2-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-methoxyethyl)-2-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-methoxyethyl)-2-[4-(methylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.13306874
• LogD (pH = 7.4): 1.4496421
• Log P: 1.690336
• 摩尔折射率: 103.718 cm^3
• 极化性: 38.021603 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.51
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5